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IBS-ZINC05157004

 MMsINC code: MMs01925455
Type: Neutral
Formula: C13H20N6O4
SMILES:   OC(=O)CNc1nc(N2CC(CC(C2)C)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C13H20N6O4/c1-7-3-8(2)6-18(5-7)12-10(19(22)23)11(14)16-13(17-12)15-4-9(20)21/h7-8H,3-6H2,1-2H3,(H,20,21)(H3,14,15,16,17)/t7-,8-/m0/s1

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Potential Energy
Epot(MMFF94)=62.2215 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.341 g/mol  logS: -2.90051  SlogP: 0.9458  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.12274  Sterimol/B1: 2.47618  Sterimol/B2: 2.73208  Sterimol/B3: 5.97507
  Sterimol/B4: 7.49387  Sterimol/L: 14.9952 
 
 Surface and Volume Properties
  Accessible surface: 547.219  Positive charged surface: 375.273  Negative charged surface: 171.945  Volume: 285.625
  Hydrophobic surface: 229.98  Hydrophilic surface: 317.239
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs01925456
IBS-ZINC05157004